title: Quantum chemical and experimental studies on the structure and vibrational spectra of an alkaloid--Corlumine.
abstract: The study concentrates on an important natural product, phthalide isoquinoline alkaloid Corlumine (COR) [(6R)-6-[(1S)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methylisoquinolin-1-yl] furo [3,4-e]-1,3-benzodioxol-8(6H)-one] well known to exhibit spasmolytic and GABA antagonist activity. It was fully characterized by a variety of experimental methods including vibrational spectroscopy (IR and Raman), thermal analysis (DSC), UV and SEM. For a better interpretation and analysis of the results quantum chemical calculations employing DFT were also performed. TD-DFT was employed to elucidate electronic properties for both gaseous and solvent environment using IEF-PCM model. Graphical representation of HOMO and LUMO would provide a valuable insight into the nature of reactivity and some of the structural and physical properties of the title molecule. The structure-activity relationship have been interpreted by mapping electrostatic potential surface (MEP), which is valuable information for the quality control of medicines and drug-receptor interactions. Stability of the molecule arising from hyper conjugative interactions, charge delocalisation has been analyzed using natural bond orbital (NBO) analysis. Computation of thermodynamical properties would help to have a deep insight into the molecule for further applications.
authors.affiliation: Department of Physics, University of Lucknow, Lucknow 226007, India.
authors.forename: Rashmi
authors.initials: R
authors.lastname: Mishra
authors.forename: Bhawani Datt
authors.initials: BD
authors.lastname: Joshi
authors.forename: Anubha
authors.initials: A
authors.lastname: Srivastava
authors.forename: Poonam
authors.initials: P
authors.lastname: Tandon
authors.forename: Sudha
authors.initials: S
authors.lastname: Jain
mesh_terms: D000470:Alkaloids / Q000737:chemistry*; D001572:Benzofurans / Q000737:chemistry*; D001688:Biological Products / Q000737:chemistry*; D018756:GABA Antagonists / Q000737:chemistry*; D007546:Isoquinolines / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: D000470:Alkaloids; D001572:Benzofurans; D001688:Biological Products; D018756:GABA Antagonists; D007546:Isoquinolines; C082022:phthalide
keywords: Alkaloid; COR; DFT; NBO; Quantum chemical calculations